3-methyl-N-[2-[(2-methylphenyl)methylsulfanyl]ethyl]cyclohexan-1-amine

C17H27NS — CID 63515649

IUPAC3-methyl-N-[2-[(2-methylphenyl)methylsulfanyl]ethyl]cyclohexan-1-amine
SMILESCc1ccccc1CSCCNC1CCCC(C)C1
InChIInChI=1S/C17H27NS/c1-14-6-5-9-17(12-14)18-10-11-19-13-16-8-4-3-7-15(16)2/h3-4,7-8,14,17-18H,5-6,9-13H2,1-2H3
InChIKeyNNNKNFJAVIATRB-UHFFFAOYSA-N
MW277.48 g/mol
LogP4.40
Rot. Bonds6

About 3-methyl-N-[2-[(2-methylphenyl)methylsulfanyl]ethyl]cyclohexan-1-amine

3-methyl-N-[2-[(2-methylphenyl)methylsulfanyl]ethyl]cyclohexan-1-amine (PubChem CID 63515649) has the molecular formula C17H27NS and a molecular weight of 277.48 g/mol. Its IUPAC name is 3-methyl-N-[2-[(2-methylphenyl)methylsulfanyl]ethyl]cyclohexan-1-amine.

Molecular Properties

Compound Name3-methyl-N-[2-[(2-methylphenyl)methylsulfanyl]ethyl]cyclohexan-1-amine
PubChem CID63515649
Molecular FormulaC17H27NS
Molecular Weight277.48 g/mol
Exact Mass277.19
IUPAC Name3-methyl-N-[2-[(2-methylphenyl)methylsulfanyl]ethyl]cyclohexan-1-amine
SMILESCc1ccccc1CSCCNC1CCCC(C)C1
InChIInChI=1S/C17H27NS/c1-14-6-5-9-17(12-14)18-10-11-19-13-16-8-4-3-7-15(16)2/h3-4,7-8,14,17-18H,5-6,9-13H2,1-2H3
InChIKeyNNNKNFJAVIATRB-UHFFFAOYSA-N
XLogP4.40
TPSA12.03 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500277.48
LogP ≤ 54.40
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

cis-(1S,3R)-3-methyl-N-[(2-methylphenyl)methyl]cyclopentan-1-amine
CID 95376461
N-(cyclopropylmethyl)-2-[(2-methylphenyl)methylsulfanyl]ethanamine
CID 62770210
3-cyclopropyl-N-[2-(2-methylphenyl)ethyl]cyclohexan-1-amine
CID 79762958
1-N-[2-(2-methylphenyl)ethyl]cyclohexane-1,3-diamine
CID 79763318
N-cycloheptyl-3-[(2-methylphenyl)methylsulfanyl]propanamide
CID 4193377
cis-(1R,3S)-3-hydroxy-N-[2-[(2-methylphenyl)methylsulfanyl]ethyl]cyclohexane-1-carboxamide
CID 133267041
N-[(2-fluorophenyl)methyl]-3-methylcyclohexan-1-amine
CID 43178807
N-methyl-3-[(2-methylphenyl)methylsulfanyl]cyclohexan-1-amine
CID 64722213
3-methyl-N-(naphthalen-1-ylmethyl)cyclohexan-1-amine
CID 43317418
N-[2-(1,3-benzoxazol-2-ylsulfanyl)ethyl]-3-methylcyclohexan-1-amine
CID 62577042
3-methyl-N-[2-(2-propoxyphenoxy)ethyl]cyclohexan-1-amine
CID 62571085
cis-(1R,3S)-3-methyl-N-propylcyclohexan-1-amine
CID 15350394

Frequently Asked Questions

What is the IUPAC name of 3-methyl-N-[2-[(2-methylphenyl)methylsulfanyl]ethyl]cyclohexan-1-amine?
The IUPAC name of 3-methyl-N-[2-[(2-methylphenyl)methylsulfanyl]ethyl]cyclohexan-1-amine (CID 63515649) is 3-methyl-N-[2-[(2-methylphenyl)methylsulfanyl]ethyl]cyclohexan-1-amine.
What is the SMILES notation for 3-methyl-N-[2-[(2-methylphenyl)methylsulfanyl]ethyl]cyclohexan-1-amine?
The canonical SMILES for 3-methyl-N-[2-[(2-methylphenyl)methylsulfanyl]ethyl]cyclohexan-1-amine is Cc1ccccc1CSCCNC1CCCC(C)C1.
What is the InChIKey of 3-methyl-N-[2-[(2-methylphenyl)methylsulfanyl]ethyl]cyclohexan-1-amine?
The InChIKey is NNNKNFJAVIATRB-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H27NS/c1-14-6-5-9-17(12-14)18-10-11-19-13-16-8-4-3-7-15(16)2/h3-4,7-8,14,17-18H,5-6,9-13H2,1-2H3.
What are the key properties of 3-methyl-N-[2-[(2-methylphenyl)methylsulfanyl]ethyl]cyclohexan-1-amine?
3-methyl-N-[2-[(2-methylphenyl)methylsulfanyl]ethyl]cyclohexan-1-amine has a molecular weight of 277.48 g/mol, XLogP of 4.40, 6 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methyl-N-[2-[(2-methylphenyl)methylsulfanyl]ethyl]cyclohexan-1-amine is sourced from PubChem (CID 63515649), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).